2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid

C32H20Cl2F6N2O11 — CID 21280017

IUPAC2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid
SMILESCC(Oc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(OC(C)C(=O)O)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C32H20Cl2F6N2O11/c1-13(29(43)44)51-27-21(41(47)48)7-9-23(25(27)17-5-3-15(11-19(17)33)31(35,36)37)53-24-10-8-22(42(49)50)28(52-14(2)30(45)46)26(24)18-6-4-16(12-20(18)34)32(38,39)40/h3-14H,1-2H3,(H,43,44)(H,45,46)
InChIKeyOOWOSPKMNDJBQL-UHFFFAOYSA-N
MW793.41 g/mol
LogP9.68
Rot. Bonds12

About 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid

2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid (PubChem CID 21280017) has the molecular formula C32H20Cl2F6N2O11 and a molecular weight of 793.41 g/mol. Its IUPAC name is 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid
PubChem CID21280017
Molecular FormulaC32H20Cl2F6N2O11
Molecular Weight793.41 g/mol
Exact Mass792.03
IUPAC Name2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid
SMILESCC(Oc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(OC(C)C(=O)O)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C32H20Cl2F6N2O11/c1-13(29(43)44)51-27-21(41(47)48)7-9-23(25(27)17-5-3-15(11-19(17)33)31(35,36)37)53-24-10-8-22(42(49)50)28(52-14(2)30(45)46)26(24)18-6-4-16(12-20(18)34)32(38,39)40/h3-14H,1-2H3,(H,43,44)(H,45,46)
InChIKeyOOWOSPKMNDJBQL-UHFFFAOYSA-N
XLogP9.68
TPSA188.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.41
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
CID 21280080
(2-chloro-2-oxoethyl) 3-[3-(2-chloro-2-oxoethoxy)carbonyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrobenzoate
CID 19087554
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate
CID 21280062
2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
CID 68773985
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 126123923
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
CID 134497457
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid?
The IUPAC name of 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid (CID 21280017) is 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid?
The canonical SMILES for 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid is CC(Oc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(OC(C)C(=O)O)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid?
The InChIKey is OOWOSPKMNDJBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Cl2F6N2O11/c1-13(29(43)44)51-27-21(41(47)48)7-9-23(25(27)17-5-3-15(11-19(17)33)31(35,36)37)53-24-10-8-22(42(49)50)28(52-14(2)30(45)46)26(24)18-6-4-16(12-20(18)34)32(38,39)40/h3-14H,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid?
2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 793.41 g/mol, XLogP of 9.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 21280017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).